2-benzyl-1H-benzimidazole-4-carbonyl chloride

C15H11ClN2O — CID 54137883

IUPAC2-benzyl-1H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cccc2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C15H11ClN2O/c16-15(19)11-7-4-8-12-14(11)18-13(17-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
InChIKeyNYZTVXZHIUSHCV-UHFFFAOYSA-N
MW270.72 g/mol
LogP3.53
Rot. Bonds3

About 2-benzyl-1H-benzimidazole-4-carbonyl chloride

2-benzyl-1H-benzimidazole-4-carbonyl chloride (PubChem CID 54137883) has the molecular formula C15H11ClN2O and a molecular weight of 270.72 g/mol. Its IUPAC name is 2-benzyl-1H-benzimidazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-benzyl-1H-benzimidazole-4-carbonyl chloride
PubChem CID54137883
Molecular FormulaC15H11ClN2O
Molecular Weight270.72 g/mol
Exact Mass270.06
IUPAC Name2-benzyl-1H-benzimidazole-4-carbonyl chloride
SMILESO=C(Cl)c1cccc2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C15H11ClN2O/c16-15(19)11-7-4-8-12-14(11)18-13(17-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18)
InChIKeyNYZTVXZHIUSHCV-UHFFFAOYSA-N
XLogP3.53
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1H-benzimidazole-4-carbonyl chloride?
The IUPAC name of 2-benzyl-1H-benzimidazole-4-carbonyl chloride (CID 54137883) is 2-benzyl-1H-benzimidazole-4-carbonyl chloride.
What is the SMILES notation for 2-benzyl-1H-benzimidazole-4-carbonyl chloride?
The canonical SMILES for 2-benzyl-1H-benzimidazole-4-carbonyl chloride is O=C(Cl)c1cccc2[nH]c(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-1H-benzimidazole-4-carbonyl chloride?
The InChIKey is NYZTVXZHIUSHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O/c16-15(19)11-7-4-8-12-14(11)18-13(17-12)9-10-5-2-1-3-6-10/h1-8H,9H2,(H,17,18).
What are the key properties of 2-benzyl-1H-benzimidazole-4-carbonyl chloride?
2-benzyl-1H-benzimidazole-4-carbonyl chloride has a molecular weight of 270.72 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1H-benzimidazole-4-carbonyl chloride is sourced from PubChem (CID 54137883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).